NCID-ZINC04416133

MMsINC code: MMs02386020

• Type: Ionized
• Formula: C₁₆H₈N₂O₈S₂-2
• SMILES: S(=O)(=O)([O-])c1cc2c(N\C(=C/3\Nc4c(cc(S(=O)(=O)[O-])cc4)C\3=O)\C2=O)cc1
• InChI: InChI=1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/p-2/b14-13-

Potential Energy
Epot(MMFF94)=123.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.378 g/mol
• logS: -4.55974
• SlogP: 0.623
• Reactive groups: 1

Topological Properties

• Globularity: 0.00785446
• Sterimol/B1: 3.04981
• Sterimol/B2: 3.05138
• Sterimol/B3: 3.17719
• Sterimol/B4: 5.36842
• Sterimol/L: 18.6609

Surface and Volume Properties

• Accessible surface: 570.631
• Positive charged surface: 206.581
• Negative charged surface: 364.05
• Volume: 310.375
• Hydrophobic surface: 236.039
• Hydrophilic surface: 334.592

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1